NIST 07121414593D 1 1.00000 -1456.93088 Copyright by the U.S. Sec. Commerce on behalf of U.S.A. All rights reserved. 36 35 0 0 0 0 0 0 0 0999 V2000 3.9937 3.2046 0.1760 N 0 0 0 0 0 0 0 0 0 0 0 0 3.7460 1.7881 -0.0852 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9459 1.4977 -1.3726 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4828 0.4076 -1.6308 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9196 2.5553 -2.1855 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2733 2.3893 -3.4973 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7571 2.4359 -3.3465 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8366 3.5087 -4.3593 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2035 4.3140 0.2772 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6605 5.4177 0.5115 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6700 4.2314 0.0853 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1691 2.9680 0.0492 F 0 0 0 0 0 0 0 0 0 0 0 0 1.0629 4.8693 1.0897 F 0 0 0 0 0 0 0 0 0 0 0 0 1.3282 4.8357 -1.0662 F 0 0 0 0 0 0 0 0 0 0 0 0 3.2339 1.0498 1.1817 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2537 1.3726 2.1827 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0495 1.8876 3.4023 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1694 -0.4673 1.0991 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9618 2.1175 4.1493 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5921 2.1869 3.8419 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0390 3.1340 3.0481 F 0 0 0 0 0 0 0 0 0 0 0 0 1.8238 1.0769 3.7590 F 0 0 0 0 0 0 0 0 0 0 0 0 2.5661 2.6231 5.0950 F 0 0 0 0 0 0 0 0 0 0 0 0 4.9590 3.4506 0.3616 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7383 1.3668 -0.2910 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5802 1.4092 -3.8744 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2912 2.3297 -4.3325 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4029 1.6200 -2.7122 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4407 3.3883 -2.9130 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4202 3.4445 -5.3701 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9266 3.4406 -4.4296 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5758 4.4851 -3.9378 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2726 1.4657 1.4703 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8831 -0.8619 2.0785 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4395 -0.7810 0.3533 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1464 -0.8821 0.8296 H 0 0 0 0 0 0 0 0 0 0 0 0 2 1 1 0 2 3 1 0 3 4 2 0 3 5 1 0 5 6 1 0 6 7 1 0 6 8 1 0 1 9 1 0 9 10 2 0 9 11 1 0 11 12 1 0 11 13 1 0 11 14 1 0 2 15 1 0 15 16 1 0 16 17 1 0 15 18 1 0 17 19 2 0 17 20 1 0 20 21 1 0 20 22 1 0 20 23 1 0 1 24 1 0 2 25 1 0 6 26 1 0 7 27 1 0 7 28 1 0 7 29 1 0 8 30 1 0 8 31 1 0 8 32 1 0 15 33 1 0 18 34 1 0 18 35 1 0 18 36 1 0 M END > Collection (C) 2016 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved. > 2014-07-12 > R267828 > B3LYP/6-31G* > 4.9437 debye > -1456.93087892 hartree > "Frequency (cm-1)" "Intensity (km/mol)" 19.3703 1.0852 25.7438 0.1411 34.9474 0.0235 41.9385 0.5704 54.5430 0.6032 65.1266 0.1537 72.0578 0.4124 85.2630 0.7065 89.4089 0.8815 103.5367 0.7689 118.3392 0.1658 136.1385 0.8698 155.4904 0.3830 208.1116 2.6910 225.5334 3.7889 228.0899 0.4058 233.5850 2.0025 241.6020 0.5905 248.0691 1.4315 256.3885 6.1836 259.8452 3.0758 269.5672 6.2220 292.2711 2.3550 340.1026 0.6548 354.3884 4.7638 368.1432 1.3389 391.7621 1.3934 400.5121 4.6042 413.3826 14.9026 441.6101 0.7625 474.6683 7.4270 476.6933 2.6077 482.0682 3.3164 496.5865 0.5698 511.2725 4.8916 520.6513 20.5140 583.0908 4.8762 591.0943 52.5497 611.0339 5.6866 639.6063 73.1740 651.8981 9.2542 732.2151 10.1845 750.2544 20.5468 760.5921 25.9062 763.6629 16.5739 775.7815 1.7007 800.4399 4.9381 857.0256 16.3541 892.2152 12.7450 913.6584 13.7544 949.6257 23.1377 951.9507 0.5013 963.5582 3.8921 993.9264 38.2568 1062.4173 158.6261 1114.6984 50.2326 1136.6245 120.5995 1145.6502 98.3080 1160.5691 54.0551 1165.6027 99.2212 1175.3022 81.3980 1178.3253 237.4289 1184.9951 89.5842 1210.4889 42.1735 1220.9163 36.6453 1240.2638 342.7282 1270.1256 599.9333 1276.0729 238.5838 1312.5301 195.7110 1355.1604 34.3589 1372.7667 100.5036 1379.6669 12.9520 1386.4372 28.1594 1400.7513 2.1495 1418.0470 12.3373 1434.7808 17.6838 1444.4108 14.0994 1450.8018 10.5567 1465.2212 69.7288 1506.0336 18.5349 1513.2585 1.5070 1519.5209 0.3124 1520.7367 14.1789 1525.1284 0.6158 1527.9646 4.0562 1543.4273 9.5514 1806.1878 453.1032 1814.0294 90.6338 1869.0384 359.1682 3060.9630 4.5271 3062.4257 12.0752 3072.1976 13.6124 3074.1746 13.1169 3096.5980 6.3742 3135.4809 7.6222 3138.8568 14.4264 3139.1384 19.2159 3144.0043 33.8194 3164.7823 10.6646 3190.7017 0.2462 3201.4586 3.4303 3591.3288 40.9420 > 0.43695 GHz 0.18338 GHz 0.15873 GHz > Gaussian 09, Revision D.01 > Sonia Dermer $$$$